5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide

C12H21ClN2O4S2 — CID 79845483

IUPAC5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(C)CCS(C)(=O)=O)cc1CCl
InChIInChI=1S/C12H21ClN2O4S2/c1-4-5-15-10-12(8-11(15)9-13)21(18,19)14(2)6-7-20(3,16)17/h8,10H,4-7,9H2,1-3H3
InChIKeyCXSJZRZSRQFFPU-UHFFFAOYSA-N
MW356.90 g/mol
LogP1.30
Rot. Bonds8

About 5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide

5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide (PubChem CID 79845483) has the molecular formula C12H21ClN2O4S2 and a molecular weight of 356.90 g/mol. Its IUPAC name is 5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide
PubChem CID79845483
Molecular FormulaC12H21ClN2O4S2
Molecular Weight356.90 g/mol
Exact Mass356.06
IUPAC Name5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(C)CCS(C)(=O)=O)cc1CCl
InChIInChI=1S/C12H21ClN2O4S2/c1-4-5-15-10-12(8-11(15)9-13)21(18,19)14(2)6-7-20(3,16)17/h8,10H,4-7,9H2,1-3H3
InChIKeyCXSJZRZSRQFFPU-UHFFFAOYSA-N
XLogP1.30
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Chloromethyl-1-methanesulfonyl-1H-pyrrole
CID 10607830
(E)-3-(1-butylsulfonylpyrrol-2-yl)-2-methylsulfonylprop-2-enenitrile
CID 44607973
1-[5-(Chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-3-(trifluoromethyl)piperidine
CID 65746320
5-(chloromethyl)-1-ethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65753351
5-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-sulfonamide
CID 65753364
5-(chloromethyl)-N-ethyl-1-propyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65753549
5-(chloromethyl)-N,1-diethyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65753745
5-(chloromethyl)-N-cyclopropyl-1-ethyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65753749
5-(chloromethyl)-N-methyl-1-propyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65753842
5-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-sulfonamide
CID 65754131
5-(chloromethyl)-N-ethyl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65754134
5-(chloromethyl)-1-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
CID 65754232

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide?
The IUPAC name of 5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide (CID 79845483) is 5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide?
The canonical SMILES for 5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide is CCCn1cc(S(=O)(=O)N(C)CCS(C)(=O)=O)cc1CCl.
What is the InChIKey of 5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide?
The InChIKey is CXSJZRZSRQFFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O4S2/c1-4-5-15-10-12(8-11(15)9-13)21(18,19)14(2)6-7-20(3,16)17/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide?
5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide has a molecular weight of 356.90 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide is sourced from PubChem (CID 79845483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).